{
 "cells": [
  {
   "cell_type": "code",
   "id": "d07074e3",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2025-05-05T22:08:04.992796Z",
     "start_time": "2025-05-05T22:08:04.990660Z"
    }
   },
   "source": [
    "%%capture\n",
    "import sys\n",
    "IN_COLAB = 'google.colab' in sys.modules\n",
    "if IN_COLAB:\n",
    "    !pip install useful_rdkit_utils mols2grid"
   ],
   "outputs": [],
   "execution_count": 1
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "8b4de6bc",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "from rdkit import Chem\n",
    "import mols2grid\n",
    "import useful_rdkit_utils as uru\n",
    "from tqdm.auto import tqdm\n",
    "from itertools import chain"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d80fcebe",
   "metadata": {},
   "source": [
    "In this notebook we'll analyze a set of marketed drugs from the ChEMBL database and find the most commonly occuring ring systems.  To do this, we'll follow these steps. \n",
    "1. Read the drugs as SMILES\n",
    "2. Convert the SMILES to RDKit Molecules\n",
    "3. Indentify the ring systems in the molecules\n",
    "4. Collect the individual ring systems and count their frequencies\n",
    "\n",
    "This analysis is similar to the one performed in Taylor, R. D., MacCoss, M., & Lawson, A. D. (2014). [Rings in drugs: Miniperspective](https://pubs.acs.org/doi/10.1021/jm4017625), Journal of Medicinal Chemistry, 57(14), 5845-5859."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9a024d6e",
   "metadata": {},
   "source": [
    "Enable progress_apply in Pandas"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "78623866",
   "metadata": {},
   "outputs": [],
   "source": [
    "tqdm.pandas()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "13fee674",
   "metadata": {},
   "source": [
    "### 1. Read drugs from ChEMBL as SMILES\n",
    "Read the drugs from the ChEMBL database"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "24c01157",
   "metadata": {},
   "outputs": [],
   "source": [
    "chembl_drugs_url = \"https://raw.githubusercontent.com/PatWalters/datafiles/main/chembl_drugs.smi\"\n",
    "df = pd.read_csv(chembl_drugs_url,sep=\" \",names=[\"SMILES\",\"Name\"])"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "27472be6",
   "metadata": {},
   "source": [
    "### 2. Convert the SMILES to RDKit Molecules\n",
    "Add a molecule column to the dataframe"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "c7532978",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "b0449ce02ca743819b00f7bc4a508544",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/1203 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "df['mol'] = df.SMILES.progress_apply(Chem.MolFromSmiles)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5355befe",
   "metadata": {},
   "source": [
    "### 3. Indentify the ring systems in the molecules\n",
    "Instantiate a RingSystemFinder object"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "7c4bc822",
   "metadata": {},
   "outputs": [],
   "source": [
    "ring_system_finder = uru.RingSystemFinder()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "72580a9b",
   "metadata": {},
   "source": [
    "Find the ring systems in the ChEMBL drugs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "7e1ed04a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "83891ddb79d1452cac3729dcb951991d",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/1203 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "df['ring_systems'] = df.mol.progress_apply(ring_system_finder.find_ring_systems)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a335a91f",
   "metadata": {},
   "source": [
    "### 4. Collect the individual ring systems and count their frequencies\n",
    "The ring_system column in **df** is a list of lists.  We need to flatten that list so we can count the number of times each ring system occurs.  The **chain** method in the itertools package provides a convenient was to do this. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "8fbcf98d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<itertools.chain at 0x7fee3203ba00>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ring_list = chain(*df.ring_systems.values)\n",
    "ring_list"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a589af2f",
   "metadata": {},
   "source": [
    "The **chain** method used above returns an iterator.  We can use that iterator to create a Pandas series. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "eabd8005",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0                           c1ccccc1\n",
       "1                           c1ccncc1\n",
       "2              O=C1CC(=O)NC(=O)[N-]1\n",
       "3              O=C1C=CC(=O)c2ccccc21\n",
       "4       O=c1[nH]c(=O)c2[nH]cnc2[nH]1\n",
       "                    ...             \n",
       "2453                        c1ccccc1\n",
       "2454                        c1ccccc1\n",
       "2455       O=c1[nH]c(=O)c2ccsc2[nH]1\n",
       "2456                        c1ccnnc1\n",
       "2457                        c1ccccc1\n",
       "Length: 2458, dtype: object"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ring_series = pd.Series(ring_list)\n",
    "ring_series"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d742ac4f",
   "metadata": {},
   "source": [
    "Now that we have a Pandas series, we can use the value_counts method to count the occurences of the different ring systems."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "dddaab44",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "c1ccccc1                                                       911\n",
       "c1ccncc1                                                        94\n",
       "C1CNCCN1                                                        83\n",
       "C1CCNCC1                                                        74\n",
       "C1CC1                                                           48\n",
       "                                                              ... \n",
       "O=C1Nc2cccnc2Nc2ncccc21                                          1\n",
       "c1nc2c(s1)CCCC2                                                  1\n",
       "O=C1CCc2ccccc21                                                  1\n",
       "C=C1C[C@H]2[C@@H]3CCC(=O)[C@H]3CC[C@@H]2[C@H]2C=CC(=O)C=C12      1\n",
       "c1ccnnc1                                                         1\n",
       "Length: 415, dtype: int64"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ring_series.value_counts()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "7dba5896",
   "metadata": {},
   "source": [
    "In order to make the **value_counts** output easier to work with, we'll convert it into a dataframe. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "3cee125b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Count</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>c1ccccc1</td>\n",
       "      <td>911</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>c1ccncc1</td>\n",
       "      <td>94</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>C1CNCCN1</td>\n",
       "      <td>83</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>C1CCNCC1</td>\n",
       "      <td>74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>C1CC1</td>\n",
       "      <td>48</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>410</th>\n",
       "      <td>O=C1Nc2cccnc2Nc2ncccc21</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>411</th>\n",
       "      <td>c1nc2c(s1)CCCC2</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>412</th>\n",
       "      <td>O=C1CCc2ccccc21</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>413</th>\n",
       "      <td>C=C1C[C@H]2[C@@H]3CCC(=O)[C@H]3CC[C@@H]2[C@H]2...</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>414</th>\n",
       "      <td>c1ccnnc1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>415 rows × 2 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                SMILES  Count\n",
       "0                                             c1ccccc1    911\n",
       "1                                             c1ccncc1     94\n",
       "2                                             C1CNCCN1     83\n",
       "3                                             C1CCNCC1     74\n",
       "4                                                C1CC1     48\n",
       "..                                                 ...    ...\n",
       "410                            O=C1Nc2cccnc2Nc2ncccc21      1\n",
       "411                                    c1nc2c(s1)CCCC2      1\n",
       "412                                    O=C1CCc2ccccc21      1\n",
       "413  C=C1C[C@H]2[C@@H]3CCC(=O)[C@H]3CC[C@@H]2[C@H]2...      1\n",
       "414                                           c1ccnnc1      1\n",
       "\n",
       "[415 rows x 2 columns]"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ring_df = pd.DataFrame(ring_series.value_counts()).reset_index()\n",
    "ring_df.columns = [\"SMILES\",\"Count\"]\n",
    "ring_df"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "967e59ea",
   "metadata": {},
   "source": [
    "Now that we have our results in a dataframe, we can use mols2grid to display the chemical structures of the ring systems along with the associated counts. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "f13099ac",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "c61daf162aff41c98716663e98ea970e",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "\n",
       "height=\"200\"\n",
       "\n",
       "\n",
       "allow=\"clipboard-write\"\n",
       "\n",
       "srcdoc=\"&lt;html&gt;\n",
       "  &lt;meta charset=&quot;utf-8&quot;&gt;\n",
       "  &lt;head&gt;\n",
       "    &lt;style&gt;\n",
       "    #mols2grid.gridcontainer {\n",
       "    display: block;\n",
       "    padding-left: 1em;\n",
       "    max-width: 820px;\n",
       "    width: 820px;\n",
       "}\n",
       "#mols2grid .cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    max-width: 160px;\n",
       "    width: 160px;\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    font-size: 12pt;\n",
       "    padding: 0;\n",
       "    margin: 0px;\n",
       "    float: left;\n",
       "}\n",
       "#mols2grid .cell:hover {\n",
       "    background-color: #e7e7e7 !important;\n",
       "}\n",
       "#mols2grid .cell .data-img {\n",
       "    padding: 0;\n",
       "    margin: 0;\n",
       "}\n",
       "#mols2grid .cell img, #mols2grid .cell svg {\n",
       "    max-width: 100%;\n",
       "    height: auto;\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .data {\n",
       "    overflow: hidden;\n",
       "    white-space: nowrap;\n",
       "    text-overflow: ellipsis;\n",
       "    display: block;\n",
       "}\n",
       "#mols2grid .arrow-asc:after {\n",
       "    content: &#x27;↑&#x27;;\n",
       "    text-align: right;\n",
       "    float:right;\n",
       "}\n",
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       "    content: &#x27;↓&#x27;;\n",
       "    text-align: right;\n",
       "    float:right;\n",
       "}\n",
       "    /* custom CSS */\n",
       "    \n",
       "    &lt;/style&gt;\n",
       "    &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
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       "&lt;link rel=&quot;stylesheet&quot; href=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/css/bootstrap.min.css&quot; integrity=&quot;sha384-B0vP5xmATw1+K9KRQjQERJvTumQW0nPEzvF6L/Z6nronJ3oUOFUFpCjEUQouq2+l&quot; crossorigin=&quot;anonymous&quot;&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
       "    &lt;!-- custom header --&gt;\n",
       "    \n",
       "  &lt;/head&gt;\n",
       "  &lt;body&gt;\n",
       "    &lt;div id=&quot;mols2grid&quot; class=&quot;gridcontainer grid-default&quot;&gt;\n",
       "      &lt;div class=&quot;row mb-3&quot;&gt;\n",
       "        &lt;div class=&quot;list&quot;&gt;&lt;div class=&quot;cell&quot; data-mols2grid-id=&quot;0&quot;&gt;&lt;div class=&quot;data data-img&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Count&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "      &lt;/div&gt;\n",
       "      &lt;div class=&quot;d-inline&quot;&gt;\n",
       "        &lt;ul class=&quot;pagination float-left&quot;&gt;&lt;/ul&gt;\n",
       "        &lt;div id=&quot;controls&quot; class=&quot;d-flex flex-row float-right&quot;&gt;\n",
       "          \n",
       "          &lt;div id=&quot;sort-dropdown&quot; class=&quot;dropdown pl-2&quot;&gt;\n",
       "            &lt;button class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; id=&quot;sortDropdown&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;\n",
       "              Sort by\n",
       "            &lt;/button&gt;\n",
       "            &lt;div class=&quot;dropdown-menu&quot; aria-labelledby=&quot;sortDropdownMenu&quot;&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn arrow-asc active&quot; type=&quot;button&quot; data-name=&quot;mols2grid-id&quot;&gt;Index&lt;/button&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              \n",
       "              &lt;button class=&quot;dropdown-item sort-btn &quot; type=&quot;button&quot; data-name=&quot;data-Count&quot;&gt;Count&lt;/button&gt;\n",
       "              \n",
       "              \n",
       "              \n",
       "            &lt;/div&gt;\n",
       "          &lt;/div&gt;\n",
       "          &lt;div class=&quot;input-group row pl-4&quot;&gt;\n",
       "            &lt;input type=&quot;text&quot; id=&quot;searchbar&quot; class=&quot;form-control&quot; placeholder=&quot;Search&quot; aria-label=&quot;Search&quot; aria-describedby=&quot;basic-addon1&quot;&gt;\n",
       "            &lt;div class=&quot;input-group-append&quot;&gt;\n",
       "              &lt;button id=&quot;searchBtn&quot; class=&quot;btn btn-light dropdown-toggle&quot; type=&quot;button&quot; data-toggle=&quot;dropdown&quot; aria-haspopup=&quot;true&quot; aria-expanded=&quot;false&quot;&gt;🔎&lt;/button&gt;\n",
       "              &lt;div class=&quot;dropdown-menu dropdown-menu-right&quot;&gt;\n",
       "                &lt;button id=&quot;txtSearch&quot; class=&quot;search-btn dropdown-item active&quot;&gt;Text&lt;/button&gt;\n",
       "                &lt;button id=&quot;smartsSearch&quot; class=&quot;search-btn dropdown-item&quot;&gt;SMARTS&lt;/button&gt;\n",
       "              &lt;/div&gt;\n",
       "            &lt;/div&gt;\n",
       "          &lt;/div&gt;\n",
       "        &lt;/div&gt;\n",
       "      &lt;/div&gt;\n",
       "    &lt;/div&gt;\n",
       "    &lt;script&gt;\n",
       "    // list.js\n",
       "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
       "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-img&#x27;, &#x27;data-Count&#x27;, &#x27;data-SMILES&#x27;],\n",
       "    item: &#x27;&lt;div class=&quot;cell&quot; data-mols2grid-id=&quot;0&quot;&gt;&lt;div class=&quot;data data-img&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-Count&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 15,\n",
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       "        item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
       "        innerWindow: 1,\n",
       "        outerWindow: 1,\n",
       "    },\n",
       "});\n",
       "listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
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{&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 28, &quot;data-Count&quot;: 10, &quot;data-SMILES&quot;: &quot;O=C1C=C[C@H]2C(=C1)CC[C@H]1[C@@H]3CCC[C@H]3CC[C@@H]12&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 29, &quot;data-Count&quot;: 10, &quot;data-SMILES&quot;: &quot;C1=CCCCC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 30, &quot;data-Count&quot;: 10, &quot;data-SMILES&quot;: &quot;c1ccoc1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 31, &quot;data-Count&quot;: 10, &quot;data-SMILES&quot;: &quot;O=c1cc[nH]c(=O)[nH]1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 32, &quot;data-Count&quot;: 10, &quot;data-SMILES&quot;: &quot;C1=CNC=CC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 33, &quot;data-Count&quot;: 10, &quot;data-SMILES&quot;: &quot;O=c1[nH]c(=O)c2[nH]cnc2[nH]1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 34, &quot;data-Count&quot;: 10, &quot;data-SMILES&quot;: &quot;c1cnoc1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 35, &quot;data-Count&quot;: 9, &quot;data-SMILES&quot;: &quot;c1cnccn1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 36, &quot;data-Count&quot;: 9, &quot;data-SMILES&quot;: &quot;O=C1CN=Cc2ccccc2N1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 37, &quot;data-Count&quot;: 9, &quot;data-SMILES&quot;: &quot;O=C1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 38, &quot;data-Count&quot;: 8, &quot;data-SMILES&quot;: &quot;c1ccc2[n-]cnc2c1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 39, &quot;data-Count&quot;: 7, &quot;data-SMILES&quot;: &quot;c1ccc2c(c1)OCO2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 40, &quot;data-Count&quot;: 7, &quot;data-SMILES&quot;: &quot;c1ccsc1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 41, &quot;data-Count&quot;: 7, &quot;data-SMILES&quot;: &quot;O=S1(=O)NCNc2ccccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 42, &quot;data-Count&quot;: 7, &quot;data-SMILES&quot;: &quot;c1ccc2c(c1)CCc1ccccc1N2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 43, &quot;data-Count&quot;: 7, &quot;data-SMILES&quot;: &quot;C1CN2CCC1CC2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 44, &quot;data-Count&quot;: 7, &quot;data-SMILES&quot;: &quot;c1ccc2c(c1)CC[C@H]1[C@@H]3CCC[C@H]3CC[C@H]21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 45, &quot;data-Count&quot;: 6, &quot;data-SMILES&quot;: &quot;c1cc[nH]c1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 46, &quot;data-Count&quot;: 6, &quot;data-SMILES&quot;: &quot;O=C1NCCO1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 47, &quot;data-Count&quot;: 6, &quot;data-SMILES&quot;: &quot;O=c1ccc2ccccc2o1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 48, &quot;data-Count&quot;: 6, 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{&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 69, &quot;data-Count&quot;: 4, &quot;data-SMILES&quot;: &quot;O=C1CCC(=O)N1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 70, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ncon1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 71, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1nnn[nH]1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 72, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;C1C[C@@H]2CC[C@H](C1)N2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 73, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2CCCC[C@@H]2CN1CC3&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 74, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ncc2[nH]cnc2n1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 75, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: 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&quot;mols2grid-id&quot;: 82, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ccc2ocnc2c1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 83, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;O=C1CCc2ccccc2N1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 84, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;C1=Nc2ccccc2Oc2ccccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 85, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ccc2occc2c1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 86, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 87, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;O=C1C=CC(=O)c2ccccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 88, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;O=C1CC(=O)NC(=O)[N-]1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 89, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;C1=NCc2nncn2-c2ccccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 90, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ccc2c(c1)[nH]c1ccccc12&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 91, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1ccc2c(c1)CCCC2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 92, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;O=C1CCCN1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 93, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;c1cc2c(s1)CCNC2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 94, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;C1CCC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 95, &quot;data-Count&quot;: 3, &quot;data-SMILES&quot;: &quot;C1CC[C@@H]2CNCC[C@@H]2C1&quot;}, 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1, &quot;data-SMILES&quot;: &quot;O=C1C=C2CC[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@H]4C[C@H]4O[C@]43[C@H]2CC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 370, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1CCN1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 371, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1NCc2nccnc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 372, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1C[C@@H]2CC[C@H](C1)[N+]21CCCC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 373, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C=C1CCCCC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 374, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1cc2c(c3c1CCC3)CCO2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 375, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C=C1CCCC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 376, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1C=CCCO1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 377, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=c1cc[nH]cc1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 378, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1C[C@H]2CCCO[C@@H]2C1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 379, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1c[nH]nn1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 380, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1cnc2cc3c(cc2n1)C1CNCC3C1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 381, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1=NCc2cncn2-c2ccccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 382, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1CCO1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 383, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;N=c1ccc2nc3ccccc3[nH]c-2c1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 384, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1NC=NC12CCCC2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 385, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1ccc2nonc2c1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 386, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1OC[C@@H]2Cc3cc4c(cc3C[C@@H]12)OCO4&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 387, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1CO[C@@H]2COCO[C@H]2C1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 388, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1cc2n(c1)CCC2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 389, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;N=C1C=C2CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]3[C@H]2CC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 390, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1=Nc2ccccc2Nc2ccccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 391, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1CCCc2ccccc2N1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 392, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1C[C@H]2CCN[C@H]2C1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 393, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1CN2CCSC2=N1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 394, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1ccc2nc3c(cc2c1)CCCC3&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 395, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C=C1C[C@@H]2CCC[C@H]2[C@@H]2CCC3=CCCC[C@@H]3[C@@H]12&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 396, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1CCCO1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 397, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1CC2(CN1)SCCS2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 398, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1cnncn1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 399, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1ccc2c(c1)ccc1ccccc12&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 400, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1CC2CCCC(C1)N2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 401, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1CN2Cc3ccccc3N=C2N1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 402, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1nn[n-]n1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 403, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1ccc2nsnc2c1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 404, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1=CCOC1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 405, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1C=CCN1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 406, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1O[C@@H]2OC[C@H]3OCO[C@H]3[C@@H]2O1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 407, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1CC[C@@H]2NCC[C@H]2C1&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 408, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C1=Nc2ccccc2Nc2sccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 409, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1CN2[C@@H]3CCC[C@H]2C[C@@H]1C3&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 410, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1Nc2cccnc2Nc2ncccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 411, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1nc2c(s1)CCCC2&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 412, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;O=C1CCc2ccccc21&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 413, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;C=C1C[C@H]2[C@@H]3CCC(=O)[C@H]3CC[C@@H]2[C@H]2C=CC(=O)C=C12&quot;}, {&quot;data-img&quot;: null, &quot;mols2grid-id&quot;: 414, &quot;data-Count&quot;: 1, &quot;data-SMILES&quot;: &quot;c1ccnnc1&quot;}]);\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sort_field = &quot;mols2grid-id&quot;;\n",
       "var sort_order = &quot;asc&quot;;\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName];\n",
       "    var y = itemB.values()[options.valueName];\n",
       "    if (typeof x === &quot;number&quot;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y; \n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1;\n",
       "        }\n",
       "    } else {\n",
       "        x = x.toLowerCase();\n",
       "        y = y.toLowerCase();\n",
       "        return (x &lt; y) ? -1: (x &gt; y) ? 1: 0;\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.firstChild.checked;\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.firstChild.checked;\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1;\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1;\n",
       "            } else {\n",
       "                return 0;\n",
       "            }\n",
       "        } else {\n",
       "            return -1;\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1;\n",
       "    } else {\n",
       "        return 0;\n",
       "    }\n",
       "}\n",
       "$(&#x27;#mols2grid button.sort-btn&#x27;).click(function(e) {\n",
       "    var _field = $(this).attr(&quot;data-name&quot;);\n",
       "    if (_field == sort_field) {\n",
       "        $(this).removeClass(&quot;arrow-&quot; + sort_order)\n",
       "        sort_order = (sort_order === &quot;desc&quot;) ? &quot;asc&quot; : &quot;desc&quot;;\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid button.sort-btn.active&#x27;).removeClass(&quot;active arrow-&quot; + sort_order);\n",
       "        sort_order = &quot;asc&quot;;\n",
       "        sort_field = _field;\n",
       "        $(this).addClass(&quot;active&quot;);\n",
       "    }\n",
       "    $(this).addClass(&quot;arrow-&quot; + sort_order)\n",
       "    if (sort_field == &quot;checkbox&quot;) {\n",
       "        listObj.sort(&quot;mols2grid-id&quot;, {order: sort_order, sortFunction: checkboxSort});\n",
       "    } else {\n",
       "        listObj.sort(_field, {order: sort_order, sortFunction: mols2gridSortFunction});\n",
       "    }\n",
       "});\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;width&quot;: 160, &quot;height&quot;: 120};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // search bar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        listObj.items.forEach(function (item) {\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = mol.get_substruct_matches(qmol);\n",
       "                if (results === &quot;\\{\\}&quot;) {\n",
       "                    item.found = false;\n",
       "                } else {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    results = JSON.parse(results);\n",
       "                    \n",
       "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
       "                    results.forEach(function (match) {\n",
       "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
       "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
       "                    });\n",
       "                    \n",
       "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
       "                    smarts_matches[index] = highlights;\n",
       "                    \n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        });\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "$(&#x27;#mols2grid .search-btn&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid button.search-btn.active&#x27;).removeClass(&quot;active&quot;);\n",
       "    $(this).addClass(&quot;active&quot;);\n",
       "});\n",
       "$(&#x27;#mols2grid #searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-Count&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // generate images for the currently displayed molecules\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles, index, template_mol) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[index];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "            mol.generate_aligned_coords(template_mol, true);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;160&quot; height=&quot;120&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 160 120&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid #searchbar&#x27;).val();\n",
       "    var template_mol;\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "        template_mol = null;\n",
       "    } else {\n",
       "        template_mol = RDKit.get_qmol(query);\n",
       "        template_mol.set_new_coords(true);\n",
       "    }\n",
       "    $(&#x27;#mols2grid .cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-SMILES&quot;).first().text();\n",
       "        var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
       "        var svg = draw_mol(smiles, index, template_mol);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "    if (template_mol) {\n",
       "        template_mol.delete();\n",
       "    }\n",
       "});\n",
       "    \n",
       "\n",
       "    // trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    // resize iframe to fit content\n",
       "    if (window.frameElement) {\n",
       "        fit_height(window.frameElement);\n",
       "    }\n",
       "});\n",
       "    &lt;/script&gt;\n",
       "  &lt;/body&gt;\n",
       "&lt;/html&gt;\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mols2grid.display(ring_df,smiles_col=\"SMILES\",subset=[\"img\",\"Count\"],selection=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "1d090a91",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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